Information card for entry 7150468

Structure parameters

• Common name: 2
• Chemical name: 2,3-dimethyl-4-(phenylseleno)phenol
• Formula: C14 H14 O Se
• Calculated formula: C14 H14 O Se
• SMILES: [Se](c1c(c(c(cc1)O)C)C)c1ccccc1
• Title of publication: Relations between 77Se NMR chemical shifts of (phenylseleno)benzenes and their molecular structures derived from nine X-ray crystal structures
• Authors of publication: Oddershede, Jette; Henriksen, Lars; Larsen, Sine
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 6
• Pages of publication: 1053
• a: 7.2242 ± 0.0015 Å
• b: 7.9556 ± 0.0011 Å
• c: 11.007 ± 0.002 Å
• α: 83.594 ± 0.014°
• β: 73.236 ± 0.016°
• γ: 86 ± 0.014°
• Cell volume: 601.47 ± 0.19 ų
• Cell temperature: 122 ± 0.5 K
• Ambient diffraction temperature: 122 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No